3-cyclopropyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 375215
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C12H15N5O/c1-17(7-11-13-4-5-14-11)12(18)10-6-9(15-16-10)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: XKZDLFWITVUSNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.683234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5445985
• LogD (pH = 7.4): 0.058851935
• Log P: 0.0857593
• 摩尔折射率: 67.3798 cm^3
• 极化性: 24.820105 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.39
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4